1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

C27H29F2N9O3 — CID 166799241

About 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166799241) has the molecular formula C27H29F2N9O3 and a molecular weight of 565.59 g/mol. Its IUPAC name is 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799241
• Molecular Formula: C27H29F2N9O3
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2cnc(O[C@H]3CN[C@@H](C(F)F)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C27H29F2N9O3/c1-4-21(39)17-11-31-22(36-23-12-33-24(13-32-23)41-15-8-20(26(28)29)30-10-15)9-19(17)35-18-7-5-6-16(25(18)40-3)27-34-14-38(2)37-27/h5-7,9,11-15,20,26,30H,4,8,10H2,1-3H3,(H2,31,32,35,36)/t15-,20-/m1/s1
• InChIKey: DLIVRFWNKCIZMD-FOIQADDNSA-N
• XLogP: 4.13
• TPSA: 141.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166799241) is 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2cnc(O[C@H]3CN[C@@H](C(F)F)C3)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The InChIKey is DLIVRFWNKCIZMD-FOIQADDNSA-N. The full InChI is InChI=1S/C27H29F2N9O3/c1-4-21(39)17-11-31-22(36-23-12-33-24(13-32-23)41-15-8-20(26(28)29)30-10-15)9-19(17)35-18-7-5-6-16(25(18)40-3)27-34-14-38(2)37-27/h5-7,9,11-15,20,26,30H,4,8,10H2,1-3H3,(H2,31,32,35,36)/t15-,20-/m1/s1.

What are the key properties of 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 565.59 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-[(3R,5R)-5-(difluoromethyl)pyrrolidin-3-yl]oxypyrazin-2-yl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 166799241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).